Total energy of metallic lithium
- 15 January 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 27 (2) , 631-635
- https://doi.org/10.1103/physrevb.27.631
Abstract
Procedures are presented for the accurate calculation of the total energy of a solid within the framework of the local-density approximation. The starting point is a self-consistent band calculation using a basis of localized orbitals. The method is applied to study the total energy of metallic lithium as a function of lattice spacing. Good results are obtained for the cohesive energy, equilibrium lattice constant, and bulk modulus. A transition to a magnetically ordered state is predicted for large lattice spacings.Keywords
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